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Information card for entry 4123667
Preview
| Coordinates | 4123667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | AM02 |
|---|---|
| Chemical name | sarpong71 |
| Formula | C10 H16 O2 |
| Calculated formula | C10 H16 O2 |
| SMILES | [C@]12(C(=CC[C@@H](C1)[C@@]2(C)CO)C)O |
| Title of publication | Selective C-C and C-h bond activation/cleavage of pinene derivatives: synthesis of enantiopure cyclohexenone scaffolds and mechanistic insights. |
| Authors of publication | Masarwa, Ahmad; Weber, Manuel; Sarpong, Richmond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6327 - 6334 |
| a | 7.8391 ± 0.0003 Å |
| b | 7.8391 ± 0.0003 Å |
| c | 30.7247 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1888.08 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123667.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4123667.cif |
| 138247 | 2015-06-05 | cif/ Updating files of 4123577, 4123578, 4123665, 4123666, 4123667, 4123668, 4123669 Original log message: Adding full bibliography for 4123577--4123669.cif. |
4123667.cif |
| 136794 | 2015-05-18 | cif/ Adding structures of 4123667 via cif-deposit CGI script. |
4123667.cif |
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Users of the data should acknowledge the original authors of the
structural data.